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Chemical ID: 7140857
Chemical ID:
7140857
Name [?]:
4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]imino-thiazolidin-5-ylidene]methyl]benzoic acid
SMILES [?]:
c1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)O)S2)C(F)(F)F
InChi [?]:
InChI=1/C18H11F3N2O3S/c19-18(20,21)12-2-1-3-13(9-12)22-17-23-15(24)14(27-17)8-10-4-6-11(7-5-10)16(25)26/h1-9H,(H,25,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,19,16,18,13,4,14,17,3,5,12,10,20,8,24,25,26,27,7,9,11,21,22,23/E:(4,5)(6,7)(19,20,21)(25,26)/rA:27nCCCCCCNCNCOCCCCCCCCCOOSCFFF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;s3;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11F3N2O3S |
All Atoms: | 38 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4488 |
Area: | 559.935 |
Solvation: | -3.54959 |
Coulombic: | -75.2226 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.353 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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